REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wnv_1_C DATA FIRST_RESID 89 DATA SEQUENCE KFQSVFTVTR QTHQPPAPNS LIRFNAVLTN PQGDYDTSTG KFTCKVPGLY DATA SEQUENCE YFVYHASHTA NLcVLLYRSG VKVVTFcGHT SKTNQVNSGG VLLRLQVGEE DATA SEQUENCE VWLAVNDYYD MVGIQGSDSV FSGFLLFPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 89 K HA 0.000 nan 4.320 nan 0.000 0.191 89 K C 0.000 176.508 176.600 -0.153 0.000 0.988 89 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 89 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 90 F N 2.537 122.517 119.950 0.051 0.000 2.695 90 F HA 0.358 4.891 4.527 0.009 0.000 0.303 90 F C 1.043 176.876 175.800 0.055 0.000 1.091 90 F CA 0.064 58.095 58.000 0.052 0.000 1.300 90 F CB 1.102 40.125 39.000 0.039 0.000 1.071 90 F HN 0.152 nan 8.300 nan 0.000 0.578 91 Q N -0.287 119.624 119.800 0.185 0.000 2.486 91 Q HA 0.552 4.897 4.340 0.010 0.000 0.274 91 Q C -0.666 175.423 176.000 0.149 0.000 1.076 91 Q CA -0.634 55.248 55.803 0.131 0.000 0.872 91 Q CB 1.967 30.764 28.738 0.098 0.000 1.383 91 Q HN -0.053 nan 8.270 nan 0.000 0.478 92 S N 0.010 115.806 115.700 0.161 0.000 2.649 92 S HA 0.573 5.049 4.470 0.010 0.000 0.274 92 S C -1.890 172.879 174.600 0.281 0.000 1.176 92 S CA -0.517 57.858 58.200 0.292 0.000 0.988 92 S CB 1.097 64.610 63.200 0.521 0.000 1.071 92 S HN 0.379 nan 8.310 nan 0.000 0.478 93 V N 6.581 126.672 119.914 0.296 0.000 2.969 93 V HA 0.956 5.082 4.120 0.010 0.000 0.304 93 V C -1.993 174.290 176.094 0.315 0.000 1.192 93 V CA -0.713 61.722 62.300 0.226 0.000 0.962 93 V CB 1.916 33.793 31.823 0.089 0.000 1.045 93 V HN 1.015 nan 8.190 nan 0.000 0.428 94 F N 1.966 121.981 119.950 0.108 0.000 2.678 94 F HA 0.871 5.403 4.527 0.007 0.000 0.308 94 F C -0.971 174.808 175.800 -0.036 0.000 1.118 94 F CA -0.535 57.490 58.000 0.043 0.000 0.959 94 F CB 1.911 40.951 39.000 0.066 0.000 1.305 94 F HN 0.339 nan 8.300 nan 0.000 0.443 95 T N 3.002 117.623 114.554 0.112 0.000 2.881 95 T HA 0.631 4.987 4.350 0.010 0.000 0.291 95 T C -0.895 173.878 174.700 0.122 0.000 0.990 95 T CA -0.615 61.507 62.100 0.036 0.000 0.976 95 T CB 1.406 70.282 68.868 0.013 0.000 0.970 95 T HN 0.958 nan 8.240 nan 0.000 0.438 96 V N 1.109 121.067 119.914 0.074 0.000 2.960 96 V HA 1.030 5.156 4.120 0.010 0.000 0.315 96 V C -0.062 176.138 176.094 0.177 0.000 1.087 96 V CA -0.897 61.433 62.300 0.049 0.000 0.982 96 V CB 1.805 33.497 31.823 -0.218 0.000 1.039 96 V HN 0.940 nan 8.190 nan 0.000 0.437 97 T N 0.094 114.842 114.554 0.324 0.000 2.901 97 T HA 0.645 5.001 4.350 0.010 0.000 0.293 97 T C -0.608 174.351 174.700 0.430 0.000 1.084 97 T CA -0.836 61.528 62.100 0.440 0.000 1.008 97 T CB 2.132 71.149 68.868 0.248 0.000 1.170 97 T HN 1.014 nan 8.240 nan 0.000 0.509 98 R N 1.534 122.194 120.500 0.267 0.000 2.278 98 R HA 0.315 4.661 4.340 0.010 0.000 0.322 98 R C -0.376 175.956 176.300 0.052 0.000 1.058 98 R CA -0.407 55.693 56.100 -0.001 0.000 0.991 98 R CB 0.520 30.619 30.300 -0.335 0.000 1.140 98 R HN 0.762 nan 8.270 nan 0.000 0.518 99 Q N 3.425 123.269 119.800 0.073 0.000 2.503 99 Q HA 0.200 4.545 4.340 0.010 0.000 0.227 99 Q C -1.357 174.679 176.000 0.060 0.000 1.109 99 Q CA -0.034 55.813 55.803 0.074 0.000 0.922 99 Q CB 1.179 29.965 28.738 0.080 0.000 1.249 99 Q HN 0.578 nan 8.270 nan 0.000 0.530 100 T N 0.870 115.463 114.554 0.065 0.000 2.907 100 T HA 0.061 4.416 4.350 0.010 0.000 0.344 100 T C -0.848 173.924 174.700 0.119 0.000 1.675 100 T CA -0.535 61.610 62.100 0.075 0.000 1.076 100 T CB 1.012 69.904 68.868 0.040 0.000 1.483 100 T HN 0.688 nan 8.240 nan 0.000 0.487 101 H N 2.023 121.104 119.070 0.018 0.000 2.553 101 H HA 0.476 5.040 4.556 0.012 0.000 0.265 101 H C 0.555 175.898 175.328 0.024 0.000 0.964 101 H CA 0.640 56.701 56.048 0.021 0.000 1.156 101 H CB 0.507 30.281 29.762 0.020 0.000 1.411 101 H HN 0.451 nan 8.280 nan 0.000 0.558 102 Q N 2.492 122.277 119.800 -0.026 0.000 2.257 102 Q HA 0.262 4.608 4.340 0.010 0.000 0.255 102 Q C -2.290 173.692 176.000 -0.030 0.000 0.920 102 Q CA -2.314 53.450 55.803 -0.065 0.000 0.927 102 Q CB 1.748 30.473 28.738 -0.021 0.000 1.229 102 Q HN 0.344 nan 8.270 nan 0.000 0.433 103 P HA 0.185 nan 4.420 nan 0.000 0.274 103 P C -2.538 174.798 177.300 0.059 0.000 1.256 103 P CA -1.289 61.845 63.100 0.057 0.000 0.795 103 P CB -0.179 31.613 31.700 0.154 0.000 1.038 104 P HA 0.101 nan 4.420 nan 0.000 0.271 104 P C -0.312 176.958 177.300 -0.050 0.000 1.233 104 P CA -0.096 63.006 63.100 0.003 0.000 0.789 104 P CB 0.112 31.813 31.700 0.003 0.000 0.951 105 A N 2.834 125.577 122.820 -0.129 0.000 2.445 105 A HA 0.365 4.691 4.320 0.010 0.000 0.242 105 A C -2.072 175.324 177.584 -0.314 0.000 1.075 105 A CA -1.055 50.832 52.037 -0.251 0.000 0.777 105 A CB -1.490 17.406 19.000 -0.173 0.000 1.013 105 A HN 0.404 nan 8.150 nan 0.000 0.493 106 P HA 0.042 nan 4.420 nan 0.000 0.267 106 P C -0.325 176.890 177.300 -0.142 0.000 1.200 106 P CA 0.188 63.079 63.100 -0.348 0.000 0.772 106 P CB 0.186 31.662 31.700 -0.373 0.000 0.855 107 N N -0.824 117.847 118.700 -0.049 0.000 2.738 107 N HA -0.138 4.608 4.740 0.010 0.000 0.249 107 N C -0.459 175.025 175.510 -0.044 0.000 1.047 107 N CA 1.277 54.309 53.050 -0.030 0.000 0.707 107 N CB -1.516 36.947 38.487 -0.040 0.000 0.937 107 N HN 0.617 nan 8.380 nan 0.000 0.545 108 S N -1.486 114.194 115.700 -0.034 0.000 2.618 108 S HA 0.638 5.114 4.470 0.010 0.000 0.277 108 S C -0.149 174.441 174.600 -0.015 0.000 1.138 108 S CA -1.121 57.048 58.200 -0.052 0.000 0.844 108 S CB 2.692 65.845 63.200 -0.079 0.000 1.127 108 S HN 0.278 nan 8.310 nan 0.000 0.474 109 L N 1.775 122.969 121.223 -0.048 0.000 2.455 109 L HA 0.457 4.803 4.340 0.010 0.000 0.272 109 L C -0.766 176.114 176.870 0.017 0.000 1.174 109 L CA -0.561 54.278 54.840 -0.003 0.000 0.869 109 L CB 0.029 41.975 42.059 -0.189 0.000 1.130 109 L HN 0.653 nan 8.230 nan 0.000 0.474 110 I N 5.739 126.359 120.570 0.084 0.000 2.379 110 I HA 0.204 4.380 4.170 0.010 0.000 0.290 110 I C 0.149 176.325 176.117 0.099 0.000 1.063 110 I CA -0.176 61.136 61.300 0.021 0.000 1.351 110 I CB 0.499 38.488 38.000 -0.018 0.000 1.410 110 I HN 0.595 nan 8.210 nan 0.000 0.505 111 R N 5.823 126.327 120.500 0.007 0.000 2.254 111 R HA 0.428 4.774 4.340 0.010 0.000 0.318 111 R C -1.207 175.114 176.300 0.035 0.000 1.031 111 R CA -0.407 55.770 56.100 0.128 0.000 0.905 111 R CB 0.817 31.156 30.300 0.064 0.000 1.050 111 R HN 0.347 nan 8.270 nan 0.000 0.456 112 F N 3.484 123.610 119.950 0.293 0.000 2.371 112 F HA 0.161 4.691 4.527 0.005 0.000 0.363 112 F C 1.319 177.253 175.800 0.223 0.000 1.122 112 F CA -0.724 57.401 58.000 0.208 0.000 1.129 112 F CB 0.844 39.910 39.000 0.110 0.000 1.173 112 F HN 0.563 nan 8.300 nan 0.000 0.489 113 N N 1.722 120.566 118.700 0.241 0.000 2.424 113 N HA 0.133 4.879 4.740 0.010 0.000 0.178 113 N C 0.154 175.770 175.510 0.176 0.000 1.060 113 N CA 0.239 53.401 53.050 0.186 0.000 0.901 113 N CB 0.306 38.857 38.487 0.106 0.000 0.979 113 N HN 0.407 nan 8.380 nan 0.000 0.451 114 A N 0.488 123.421 122.820 0.189 0.000 2.355 114 A HA 0.679 5.005 4.320 0.010 0.000 0.324 114 A C -0.885 176.795 177.584 0.161 0.000 1.117 114 A CA -0.624 51.505 52.037 0.153 0.000 0.785 114 A CB 1.985 21.062 19.000 0.129 0.000 1.254 114 A HN -0.031 nan 8.150 nan 0.000 0.453 115 V N 3.143 123.136 119.914 0.133 0.000 2.417 115 V HA 0.264 4.389 4.120 0.010 0.000 0.291 115 V C 0.752 176.910 176.094 0.106 0.000 1.024 115 V CA -0.229 62.147 62.300 0.127 0.000 0.861 115 V CB 1.305 33.203 31.823 0.126 0.000 0.985 115 V HN 0.920 nan 8.190 nan 0.000 0.436 116 L N 2.590 123.876 121.223 0.104 0.000 2.145 116 L HA 0.236 4.582 4.340 0.010 0.000 0.201 116 L C 0.989 177.906 176.870 0.078 0.000 1.075 116 L CA 1.079 55.969 54.840 0.083 0.000 0.773 116 L CB 0.274 42.377 42.059 0.073 0.000 0.936 116 L HN 0.707 nan 8.230 nan 0.000 0.451 117 T N -1.094 113.518 114.554 0.096 0.000 2.982 117 T HA 0.367 4.723 4.350 0.010 0.000 0.321 117 T C -1.353 173.442 174.700 0.158 0.000 1.229 117 T CA -0.471 61.690 62.100 0.101 0.000 1.044 117 T CB 1.253 70.162 68.868 0.069 0.000 1.184 117 T HN 0.077 nan 8.240 nan 0.000 0.477 118 N N 3.709 122.502 118.700 0.156 0.000 2.728 118 N HA 0.281 5.026 4.740 0.010 0.000 0.221 118 N C -2.060 173.540 175.510 0.150 0.000 1.412 118 N CA -0.955 52.215 53.050 0.200 0.000 1.003 118 N CB 0.943 39.544 38.487 0.191 0.000 1.525 118 N HN 0.347 nan 8.380 nan 0.000 0.552 119 P HA -0.091 nan 4.420 nan 0.000 0.220 119 P C 0.530 177.884 177.300 0.091 0.000 1.148 119 P CA 1.233 64.391 63.100 0.097 0.000 0.803 119 P CB 0.503 32.255 31.700 0.085 0.000 0.782 120 Q N -1.283 118.584 119.800 0.113 0.000 2.319 120 Q HA 0.330 4.676 4.340 0.010 0.000 0.202 120 Q C 1.372 177.408 176.000 0.060 0.000 0.896 120 Q CA 0.705 56.560 55.803 0.086 0.000 0.942 120 Q CB -0.492 28.312 28.738 0.109 0.000 1.083 120 Q HN 0.248 nan 8.270 nan 0.000 0.510 121 G N 0.862 109.709 108.800 0.077 0.000 2.179 121 G HA2 -0.312 3.654 3.960 0.010 0.000 0.257 121 G HA3 -0.312 3.654 3.960 0.010 0.000 0.257 121 G C 0.278 175.178 174.900 -0.001 0.000 1.010 121 G CA 0.541 45.667 45.100 0.044 0.000 0.736 121 G HN 0.304 nan 8.290 nan 0.000 0.513 122 D N -1.422 119.000 120.400 0.038 0.000 2.178 122 D HA 0.013 4.659 4.640 0.010 0.000 0.202 122 D C 0.973 177.171 176.300 -0.169 0.000 0.974 122 D CA 0.718 54.666 54.000 -0.088 0.000 0.841 122 D CB 0.049 40.899 40.800 0.083 0.000 0.953 122 D HN 0.601 nan 8.370 nan 0.000 0.478 123 Y N 1.252 121.414 120.300 -0.231 0.000 2.313 123 Y HA 0.217 4.775 4.550 0.013 0.000 0.332 123 Y C -0.346 175.467 175.900 -0.145 0.000 1.071 123 Y CA -0.787 57.117 58.100 -0.327 0.000 1.169 123 Y CB 0.870 38.891 38.460 -0.731 0.000 1.192 123 Y HN -0.302 nan 8.280 nan 0.000 0.487 124 D N 4.011 124.096 120.400 -0.524 0.000 2.392 124 D HA 0.080 4.726 4.640 0.010 0.000 0.228 124 D C 0.837 176.980 176.300 -0.261 0.000 1.074 124 D CA -0.123 53.709 54.000 -0.279 0.000 0.838 124 D CB 1.378 42.023 40.800 -0.259 0.000 1.067 124 D HN 0.786 nan 8.370 nan 0.000 0.511 125 T N -0.064 114.513 114.554 0.037 0.000 3.035 125 T HA -0.141 4.215 4.350 0.010 0.000 0.268 125 T C 1.708 176.448 174.700 0.067 0.000 1.109 125 T CA 1.189 63.396 62.100 0.178 0.000 1.119 125 T CB -0.095 68.909 68.868 0.227 0.000 0.900 125 T HN 0.271 nan 8.240 nan 0.000 0.503 126 S N 1.810 117.503 115.700 -0.011 0.000 2.425 126 S HA -0.074 4.402 4.470 0.010 0.000 0.225 126 S C 2.172 176.730 174.600 -0.069 0.000 1.024 126 S CA 0.988 59.170 58.200 -0.030 0.000 0.951 126 S CB -0.893 62.284 63.200 -0.038 0.000 0.796 126 S HN 0.747 nan 8.310 nan 0.000 0.498 127 T N -3.408 111.071 114.554 -0.125 0.000 3.015 127 T HA 0.489 4.845 4.350 0.010 0.000 0.250 127 T C 1.664 176.253 174.700 -0.184 0.000 1.057 127 T CA 0.743 62.741 62.100 -0.170 0.000 1.066 127 T CB -0.250 68.492 68.868 -0.211 0.000 0.959 127 T HN 1.242 nan 8.240 nan 0.000 0.488 128 G N 1.574 110.262 108.800 -0.187 0.000 2.148 128 G HA2 -0.224 3.742 3.960 0.010 0.000 0.254 128 G HA3 -0.224 3.742 3.960 0.010 0.000 0.254 128 G C -0.155 174.608 174.900 -0.229 0.000 0.981 128 G CA 0.262 45.310 45.100 -0.086 0.000 0.670 128 G HN 0.692 nan 8.290 nan 0.000 0.528 129 K N -0.614 119.514 120.400 -0.452 0.000 2.259 129 K HA 0.611 4.937 4.320 0.010 0.000 0.252 129 K C -0.638 175.748 176.600 -0.357 0.000 0.936 129 K CA -1.041 55.114 56.287 -0.221 0.000 0.810 129 K CB 1.888 34.303 32.500 -0.142 0.000 1.143 129 K HN 0.130 nan 8.250 nan 0.000 0.427 130 F N 1.436 121.307 119.950 -0.131 0.000 2.396 130 F HA 0.262 4.794 4.527 0.009 0.000 0.343 130 F C -0.524 175.263 175.800 -0.021 0.000 1.104 130 F CA 0.217 58.168 58.000 -0.082 0.000 1.161 130 F CB 1.126 40.197 39.000 0.117 0.000 1.146 130 F HN 0.298 nan 8.300 nan 0.000 0.522 131 T N 6.100 120.166 114.554 -0.814 0.000 2.841 131 T HA 0.180 4.536 4.350 0.010 0.000 0.285 131 T C -1.059 173.078 174.700 -0.938 0.000 0.991 131 T CA -0.516 61.217 62.100 -0.611 0.000 0.966 131 T CB 0.857 69.540 68.868 -0.308 0.000 0.962 131 T HN 0.862 nan 8.240 nan 0.000 0.438 132 C N 4.584 123.553 119.300 -0.552 0.000 2.651 132 C HA 0.251 4.717 4.460 0.010 0.000 0.410 132 C C 1.548 176.463 174.990 -0.125 0.000 1.372 132 C CA 0.144 59.004 59.018 -0.263 0.000 1.707 132 C CB -1.067 26.712 27.740 0.065 0.000 2.501 132 C HN 0.970 nan 8.230 nan 0.000 0.598 133 K N 3.285 123.652 120.400 -0.054 0.000 2.240 133 K HA 0.157 4.483 4.320 0.010 0.000 0.202 133 K C -0.002 176.637 176.600 0.065 0.000 1.053 133 K CA 0.658 56.939 56.287 -0.011 0.000 0.973 133 K CB 0.252 32.733 32.500 -0.032 0.000 0.924 133 K HN 0.547 nan 8.250 nan 0.000 0.477 134 V N 5.266 125.282 119.914 0.171 0.000 2.333 134 V HA 0.199 4.325 4.120 0.010 0.000 0.274 134 V C -2.365 173.916 176.094 0.311 0.000 1.028 134 V CA -2.070 60.347 62.300 0.195 0.000 0.851 134 V CB 1.067 32.999 31.823 0.180 0.000 1.000 134 V HN 0.125 nan 8.190 nan 0.000 0.456 135 P HA 0.544 nan 4.420 nan 0.000 0.275 135 P C 0.200 177.666 177.300 0.277 0.000 1.228 135 P CA 0.521 63.783 63.100 0.271 0.000 0.786 135 P CB 1.676 33.483 31.700 0.178 0.000 0.927 136 G N 1.156 110.154 108.800 0.329 0.000 2.350 136 G HA2 0.139 4.105 3.960 0.010 0.000 0.282 136 G HA3 0.139 4.105 3.960 0.010 0.000 0.282 136 G C -1.938 173.122 174.900 0.267 0.000 1.314 136 G CA -0.750 44.487 45.100 0.230 0.000 0.915 136 G HN 0.613 nan 8.290 nan 0.000 0.499 137 L N 0.944 122.250 121.223 0.138 0.000 2.265 137 L HA 0.729 5.075 4.340 0.010 0.000 0.288 137 L C -1.140 175.659 176.870 -0.117 0.000 1.058 137 L CA -0.417 54.505 54.840 0.137 0.000 0.809 137 L CB 0.160 42.366 42.059 0.246 0.000 1.179 137 L HN 0.570 nan 8.230 nan 0.000 0.429 138 Y N 4.591 124.850 120.300 -0.069 0.000 2.446 138 Y HA 0.327 4.882 4.550 0.009 0.000 0.338 138 Y C -0.483 175.187 175.900 -0.383 0.000 1.055 138 Y CA -0.388 57.514 58.100 -0.329 0.000 1.101 138 Y CB 1.720 39.864 38.460 -0.526 0.000 1.221 138 Y HN 0.490 nan 8.280 nan 0.000 0.460 139 Y N 3.126 123.008 120.300 -0.696 0.000 2.341 139 Y HA 0.579 5.134 4.550 0.009 0.000 0.337 139 Y C -1.796 173.487 175.900 -1.028 0.000 1.014 139 Y CA -2.042 55.621 58.100 -0.729 0.000 1.111 139 Y CB 0.455 38.409 38.460 -0.843 0.000 1.194 139 Y HN 0.461 nan 8.280 nan 0.000 0.462 140 F N 5.281 124.809 119.950 -0.703 0.000 2.520 140 F HA 0.697 5.229 4.527 0.008 0.000 0.322 140 F C -0.657 174.701 175.800 -0.737 0.000 1.103 140 F CA -1.048 56.584 58.000 -0.613 0.000 0.926 140 F CB 2.029 40.945 39.000 -0.140 0.000 1.154 140 F HN 0.343 nan 8.300 nan 0.000 0.453 141 V N 4.311 124.019 119.914 -0.344 0.000 3.048 141 V HA 0.654 4.780 4.120 0.010 0.000 0.303 141 V C -1.990 174.120 176.094 0.027 0.000 1.214 141 V CA -0.643 61.459 62.300 -0.329 0.000 0.984 141 V CB 2.287 33.761 31.823 -0.581 0.000 1.054 141 V HN 0.680 nan 8.190 nan 0.000 0.430 142 Y N 3.273 123.494 120.300 -0.132 0.000 2.581 142 Y HA 0.808 5.363 4.550 0.007 0.000 0.345 142 Y C -1.041 174.666 175.900 -0.320 0.000 1.036 142 Y CA -0.959 57.116 58.100 -0.042 0.000 1.042 142 Y CB 1.913 40.377 38.460 0.008 0.000 1.289 142 Y HN 0.678 nan 8.280 nan 0.000 0.471 143 H N 1.995 121.205 119.070 0.235 0.000 2.924 143 H HA 0.739 5.303 4.556 0.013 0.000 0.333 143 H C -1.340 174.188 175.328 0.334 0.000 0.979 143 H CA -0.669 55.484 56.048 0.176 0.000 1.326 143 H CB 1.824 31.638 29.762 0.087 0.000 1.600 143 H HN 1.000 nan 8.280 nan 0.000 0.520 144 A N 2.993 126.090 122.820 0.462 0.000 2.318 144 A HA 0.508 4.834 4.320 0.010 0.000 0.317 144 A C -0.133 177.662 177.584 0.352 0.000 1.159 144 A CA -0.657 51.613 52.037 0.388 0.000 0.799 144 A CB 1.034 20.240 19.000 0.344 0.000 1.194 144 A HN 0.548 nan 8.150 nan 0.000 0.479 145 S N 2.768 118.632 115.700 0.273 0.000 2.562 145 S HA 0.633 5.109 4.470 0.010 0.000 0.275 145 S C -0.308 174.442 174.600 0.250 0.000 1.281 145 S CA -0.397 57.934 58.200 0.218 0.000 1.045 145 S CB 0.282 63.562 63.200 0.134 0.000 0.962 145 S HN 0.883 nan 8.310 nan 0.000 0.503 146 H N -0.472 118.633 119.070 0.059 0.000 3.046 146 H HA 0.412 4.974 4.556 0.010 0.000 0.363 146 H C -0.734 174.598 175.328 0.007 0.000 1.203 146 H CA -0.807 55.256 56.048 0.025 0.000 1.169 146 H CB 0.810 30.585 29.762 0.021 0.000 1.851 146 H HN 0.557 nan 8.280 nan 0.000 0.546 147 T N -0.689 113.871 114.554 0.011 0.000 3.091 147 T HA 0.680 5.035 4.350 0.010 0.000 0.277 147 T C 0.447 175.131 174.700 -0.027 0.000 0.996 147 T CA 0.269 62.342 62.100 -0.046 0.000 0.897 147 T CB 0.066 68.920 68.868 -0.024 0.000 1.109 147 T HN 0.863 nan 8.240 nan 0.000 0.534 148 A N 1.171 124.000 122.820 0.016 0.000 2.533 148 A HA 0.736 5.062 4.320 0.010 0.000 0.293 148 A C -1.227 176.348 177.584 -0.014 0.000 1.228 148 A CA -1.062 50.943 52.037 -0.054 0.000 0.689 148 A CB 0.479 19.390 19.000 -0.149 0.000 1.303 148 A HN 0.152 nan 8.150 nan 0.000 0.444 149 N N -0.123 118.433 118.700 -0.240 0.000 2.412 149 N HA 0.384 5.130 4.740 0.010 0.000 0.254 149 N C -0.931 174.433 175.510 -0.244 0.000 1.232 149 N CA 0.371 53.193 53.050 -0.381 0.000 0.880 149 N CB 0.656 38.465 38.487 -1.131 0.000 1.076 149 N HN 0.605 nan 8.380 nan 0.000 0.458 150 L N 2.708 123.804 121.223 -0.212 0.000 2.476 150 L HA 0.458 4.803 4.340 0.010 0.000 0.269 150 L C -1.482 175.377 176.870 -0.018 0.000 0.965 150 L CA -0.500 54.235 54.840 -0.176 0.000 0.845 150 L CB 1.268 43.053 42.059 -0.458 0.000 1.259 150 L HN 0.534 nan 8.230 nan 0.000 0.403 151 c N 4.228 122.893 118.600 0.109 0.000 2.351 151 c HA 0.810 5.386 4.570 0.010 0.000 0.326 151 c C -0.130 173.993 174.090 0.054 0.000 1.272 151 c CA -0.881 55.518 56.329 0.116 0.000 1.650 151 c CB 1.282 43.876 42.510 0.139 0.000 2.257 151 c HN 0.586 nan 8.230 nan 0.000 0.505 152 V N 4.831 124.773 119.914 0.047 0.000 2.459 152 V HA 0.533 4.659 4.120 0.010 0.000 0.295 152 V C -0.541 175.532 176.094 -0.034 0.000 1.029 152 V CA -0.399 61.858 62.300 -0.070 0.000 0.874 152 V CB 1.427 33.029 31.823 -0.369 0.000 0.985 152 V HN 0.602 nan 8.190 nan 0.000 0.438 153 L N 5.326 126.513 121.223 -0.060 0.000 2.322 153 L HA 0.596 4.942 4.340 0.010 0.000 0.281 153 L C -0.453 176.341 176.870 -0.127 0.000 1.014 153 L CA -0.154 54.631 54.840 -0.092 0.000 0.815 153 L CB 1.605 43.660 42.059 -0.006 0.000 1.247 153 L HN 0.554 nan 8.230 nan 0.000 0.421 154 L N 3.178 124.268 121.223 -0.222 0.000 2.282 154 L HA 0.551 4.897 4.340 0.010 0.000 0.288 154 L C -1.325 175.252 176.870 -0.489 0.000 1.033 154 L CA -0.284 54.395 54.840 -0.268 0.000 0.807 154 L CB 0.800 42.770 42.059 -0.148 0.000 1.209 154 L HN 0.441 nan 8.230 nan 0.000 0.423 155 Y N 4.357 124.253 120.300 -0.673 0.000 2.387 155 Y HA 0.542 5.098 4.550 0.009 0.000 0.336 155 Y C -0.136 175.262 175.900 -0.836 0.000 1.067 155 Y CA -0.530 57.028 58.100 -0.903 0.000 1.114 155 Y CB 1.608 39.058 38.460 -1.683 0.000 1.208 155 Y HN 0.480 nan 8.280 nan 0.000 0.458 156 R N 1.481 121.721 120.500 -0.432 0.000 2.451 156 R HA 0.331 4.677 4.340 0.010 0.000 0.307 156 R C -0.606 175.610 176.300 -0.139 0.000 0.965 156 R CA -0.194 55.750 56.100 -0.261 0.000 0.865 156 R CB 0.933 31.140 30.300 -0.154 0.000 1.174 156 R HN 0.867 nan 8.270 nan 0.000 0.455 157 S N 2.752 118.435 115.700 -0.028 0.000 3.549 157 S HA -0.214 4.261 4.470 0.010 0.000 0.366 157 S C 0.926 175.607 174.600 0.135 0.000 1.012 157 S CA 1.314 59.583 58.200 0.115 0.000 1.141 157 S CB -1.305 61.944 63.200 0.082 0.000 0.910 157 S HN 1.228 nan 8.310 nan 0.000 0.471 158 G N -2.208 106.700 108.800 0.180 0.000 2.176 158 G HA2 -0.241 3.725 3.960 0.010 0.000 0.253 158 G HA3 -0.241 3.725 3.960 0.010 0.000 0.253 158 G C 0.017 175.063 174.900 0.243 0.000 0.979 158 G CA -0.064 45.203 45.100 0.279 0.000 0.641 158 G HN 1.249 nan 8.290 nan 0.000 0.530 159 V N 0.927 120.906 119.914 0.109 0.000 2.495 159 V HA 0.509 4.635 4.120 0.010 0.000 0.298 159 V C 0.620 176.541 176.094 -0.289 0.000 1.031 159 V CA -0.998 61.299 62.300 -0.005 0.000 0.871 159 V CB 1.860 33.655 31.823 -0.048 0.000 0.988 159 V HN 0.353 nan 8.190 nan 0.000 0.432 160 K N 2.915 122.999 120.400 -0.527 0.000 2.383 160 K HA 0.275 4.601 4.320 0.010 0.000 0.286 160 K C 0.379 176.679 176.600 -0.501 0.000 1.051 160 K CA -0.157 55.562 56.287 -0.947 0.000 0.974 160 K CB 1.087 33.124 32.500 -0.772 0.000 0.968 160 K HN 0.535 nan 8.250 nan 0.000 0.475 161 V N 4.332 123.963 119.914 -0.471 0.000 2.403 161 V HA -0.018 4.108 4.120 0.010 0.000 0.239 161 V C 0.400 176.350 176.094 -0.241 0.000 1.041 161 V CA 0.833 62.970 62.300 -0.273 0.000 1.051 161 V CB 0.508 32.207 31.823 -0.207 0.000 0.704 161 V HN 0.731 nan 8.190 nan 0.000 0.472 162 V N -3.068 116.681 119.914 -0.276 0.000 3.087 162 V HA 0.786 4.912 4.120 0.010 0.000 0.306 162 V C -0.928 174.909 176.094 -0.428 0.000 1.187 162 V CA -0.355 61.741 62.300 -0.339 0.000 0.999 162 V CB 1.752 33.441 31.823 -0.224 0.000 1.049 162 V HN 0.149 nan 8.190 nan 0.000 0.431 163 T N 3.001 117.166 114.554 -0.648 0.000 2.921 163 T HA 0.812 5.168 4.350 0.010 0.000 0.297 163 T C -1.262 172.988 174.700 -0.751 0.000 1.013 163 T CA -0.063 61.748 62.100 -0.481 0.000 0.990 163 T CB 1.247 69.951 68.868 -0.273 0.000 1.023 163 T HN 0.585 nan 8.240 nan 0.000 0.447 164 F N 0.936 120.925 119.950 0.065 0.000 2.556 164 F HA 0.626 5.159 4.527 0.011 0.000 0.314 164 F C -0.108 175.746 175.800 0.090 0.000 1.106 164 F CA -0.915 57.134 58.000 0.082 0.000 0.911 164 F CB 1.505 40.571 39.000 0.111 0.000 1.190 164 F HN 0.474 nan 8.300 nan 0.000 0.448 165 c N 1.506 120.250 118.600 0.240 0.000 2.507 165 c HA 0.933 5.508 4.570 0.010 0.000 0.319 165 c C 0.301 174.488 174.090 0.161 0.000 1.208 165 c CA -0.960 55.487 56.329 0.196 0.000 1.619 165 c CB 1.266 43.915 42.510 0.232 0.000 2.230 165 c HN 1.051 nan 8.230 nan 0.000 0.492 166 G N 0.723 109.618 108.800 0.159 0.000 2.643 166 G HA2 0.635 4.601 3.960 0.010 0.000 0.305 166 G HA3 0.635 4.601 3.960 0.010 0.000 0.305 166 G C -1.430 173.685 174.900 0.359 0.000 1.387 166 G CA -0.224 45.004 45.100 0.214 0.000 0.982 166 G HN 0.883 nan 8.290 nan 0.000 0.501 167 H N 0.470 119.592 119.070 0.087 0.000 2.457 167 H HA 0.690 5.251 4.556 0.009 0.000 0.335 167 H C -0.540 174.814 175.328 0.042 0.000 1.115 167 H CA -0.555 55.494 56.048 0.003 0.000 1.219 167 H CB 2.522 32.251 29.762 -0.055 0.000 1.471 167 H HN 0.507 nan 8.280 nan 0.000 0.491 168 T N 1.256 115.879 114.554 0.115 0.000 2.889 168 T HA 0.226 4.582 4.350 0.010 0.000 0.315 168 T C -1.272 173.417 174.700 -0.019 0.000 1.291 168 T CA -0.682 61.439 62.100 0.036 0.000 1.028 168 T CB 1.657 70.510 68.868 -0.026 0.000 1.235 168 T HN 0.470 nan 8.240 nan 0.000 0.491 169 S N 2.674 118.360 115.700 -0.024 0.000 2.669 169 S HA 0.491 4.966 4.470 0.010 0.000 0.315 169 S C 0.511 175.093 174.600 -0.031 0.000 1.106 169 S CA -0.253 57.927 58.200 -0.034 0.000 1.107 169 S CB -0.153 63.032 63.200 -0.025 0.000 0.990 169 S HN 0.910 nan 8.310 nan 0.000 0.471 170 K N 0.549 120.928 120.400 -0.035 0.000 5.503 170 K HA -0.199 4.127 4.320 0.010 0.000 0.447 170 K C 0.537 177.119 176.600 -0.030 0.000 0.396 170 K CA 2.133 58.403 56.287 -0.027 0.000 1.904 170 K CB -2.525 29.964 32.500 -0.018 0.000 0.786 170 K HN 0.778 nan 8.250 nan 0.000 0.639 171 T N 0.068 114.600 114.554 -0.037 0.000 2.828 171 T HA 0.340 4.696 4.350 0.010 0.000 0.290 171 T C 0.007 174.660 174.700 -0.079 0.000 1.019 171 T CA -0.509 61.565 62.100 -0.043 0.000 1.031 171 T CB 1.494 70.342 68.868 -0.035 0.000 1.001 171 T HN 0.323 nan 8.240 nan 0.000 0.531 172 N N 0.524 119.176 118.700 -0.081 0.000 2.456 172 N HA 0.367 5.113 4.740 0.010 0.000 0.288 172 N C -0.684 174.729 175.510 -0.161 0.000 1.059 172 N CA -0.580 52.397 53.050 -0.122 0.000 0.946 172 N CB 0.856 39.307 38.487 -0.060 0.000 1.150 172 N HN 0.660 nan 8.380 nan 0.000 0.479 173 Q N 0.917 120.531 119.800 -0.311 0.000 2.605 173 Q HA 0.536 4.882 4.340 0.010 0.000 0.296 173 Q C -1.467 174.432 176.000 -0.169 0.000 1.056 173 Q CA -1.115 54.544 55.803 -0.240 0.000 0.778 173 Q CB 2.343 30.941 28.738 -0.233 0.000 1.497 173 Q HN 0.271 nan 8.270 nan 0.000 0.443 174 V N 1.987 121.928 119.914 0.045 0.000 2.409 174 V HA 0.277 4.403 4.120 0.010 0.000 0.291 174 V C -0.553 175.706 176.094 0.275 0.000 1.020 174 V CA -0.829 61.586 62.300 0.193 0.000 0.848 174 V CB 1.548 33.466 31.823 0.158 0.000 0.990 174 V HN 0.605 nan 8.190 nan 0.000 0.430 175 N N 3.216 122.142 118.700 0.378 0.000 2.419 175 N HA 0.311 5.057 4.740 0.010 0.000 0.264 175 N C -0.684 174.917 175.510 0.152 0.000 1.031 175 N CA 0.301 53.516 53.050 0.275 0.000 0.951 175 N CB 1.743 40.364 38.487 0.224 0.000 1.101 175 N HN 0.659 nan 8.380 nan 0.000 0.488 176 S N 1.721 117.334 115.700 -0.145 0.000 2.542 176 S HA 0.912 5.388 4.470 0.010 0.000 0.293 176 S C -0.497 173.481 174.600 -1.036 0.000 1.089 176 S CA -0.473 57.306 58.200 -0.702 0.000 0.961 176 S CB 1.082 63.949 63.200 -0.554 0.000 1.062 176 S HN 0.743 nan 8.310 nan 0.000 0.483 177 G N 0.488 108.311 108.800 -1.628 0.000 2.677 177 G HA2 0.745 4.710 3.960 0.010 0.000 0.291 177 G HA3 0.745 4.710 3.960 0.010 0.000 0.291 177 G C -0.579 173.897 174.900 -0.706 0.000 1.435 177 G CA -0.137 44.220 45.100 -1.239 0.000 0.826 177 G HN 1.222 nan 8.290 nan 0.000 0.491 178 G N -2.034 106.603 108.800 -0.273 0.000 2.489 178 G HA2 0.721 4.687 3.960 0.010 0.000 0.291 178 G HA3 0.721 4.687 3.960 0.010 0.000 0.291 178 G C -1.966 172.993 174.900 0.100 0.000 1.487 178 G CA 0.226 45.266 45.100 -0.101 0.000 0.795 178 G HN 1.834 nan 8.290 nan 0.000 0.513 179 V N -0.070 119.927 119.914 0.138 0.000 3.177 179 V HA 0.675 4.801 4.120 0.010 0.000 0.287 179 V C -1.531 174.726 176.094 0.271 0.000 1.465 179 V CA -0.843 61.584 62.300 0.213 0.000 1.020 179 V CB 2.011 33.941 31.823 0.178 0.000 1.152 179 V HN 0.853 nan 8.190 nan 0.000 0.448 180 L N 5.494 126.862 121.223 0.241 0.000 2.282 180 L HA 0.693 5.039 4.340 0.010 0.000 0.288 180 L C -0.874 176.115 176.870 0.200 0.000 1.033 180 L CA -0.365 54.604 54.840 0.215 0.000 0.807 180 L CB 1.488 43.636 42.059 0.148 0.000 1.209 180 L HN 0.456 nan 8.230 nan 0.000 0.423 181 L N 3.771 125.140 121.223 0.243 0.000 2.436 181 L HA 0.533 4.879 4.340 0.010 0.000 0.268 181 L C -0.367 176.666 176.870 0.271 0.000 0.974 181 L CA -0.604 54.381 54.840 0.241 0.000 0.826 181 L CB 2.474 44.696 42.059 0.271 0.000 1.291 181 L HN 0.542 nan 8.230 nan 0.000 0.406 182 R N 3.649 124.279 120.500 0.217 0.000 2.196 182 R HA 0.600 4.946 4.340 0.010 0.000 0.340 182 R C -1.317 175.119 176.300 0.227 0.000 1.043 182 R CA -0.364 55.874 56.100 0.231 0.000 0.883 182 R CB 0.448 30.852 30.300 0.173 0.000 1.078 182 R HN 0.574 nan 8.270 nan 0.000 0.462 183 L N 3.742 125.143 121.223 0.298 0.000 2.331 183 L HA 0.414 4.759 4.340 0.010 0.000 0.275 183 L C -0.167 176.834 176.870 0.219 0.000 1.022 183 L CA -1.144 53.841 54.840 0.241 0.000 0.812 183 L CB 2.002 44.202 42.059 0.235 0.000 1.257 183 L HN 0.541 nan 8.230 nan 0.000 0.435 184 Q N 0.456 120.351 119.800 0.159 0.000 2.205 184 Q HA 0.391 4.737 4.340 0.010 0.000 0.249 184 Q C -0.673 175.398 176.000 0.117 0.000 0.948 184 Q CA -0.676 55.206 55.803 0.131 0.000 0.895 184 Q CB 1.743 30.538 28.738 0.096 0.000 1.249 184 Q HN 0.296 nan 8.270 nan 0.000 0.458 185 V N 1.801 121.773 119.914 0.097 0.000 2.644 185 V HA 0.154 4.280 4.120 0.010 0.000 0.305 185 V C 1.409 177.526 176.094 0.039 0.000 1.053 185 V CA 2.044 64.382 62.300 0.063 0.000 1.186 185 V CB -0.114 31.736 31.823 0.047 0.000 0.895 185 V HN 1.033 nan 8.190 nan 0.000 0.490 186 G N 3.283 112.089 108.800 0.009 0.000 2.217 186 G HA2 -0.202 3.764 3.960 0.010 0.000 0.246 186 G HA3 -0.202 3.764 3.960 0.010 0.000 0.246 186 G C 0.105 175.016 174.900 0.018 0.000 0.990 186 G CA 0.125 45.222 45.100 -0.005 0.000 0.627 186 G HN 0.676 nan 8.290 nan 0.000 0.522 187 E N 1.262 121.495 120.200 0.054 0.000 2.384 187 E HA 0.347 4.703 4.350 0.010 0.000 0.266 187 E C 0.070 176.744 176.600 0.124 0.000 1.012 187 E CA 0.276 56.733 56.400 0.096 0.000 0.901 187 E CB 0.566 30.337 29.700 0.117 0.000 0.967 187 E HN 0.575 nan 8.360 nan 0.000 0.435 188 E N 1.333 121.641 120.200 0.181 0.000 2.204 188 E HA 0.398 4.754 4.350 0.010 0.000 0.276 188 E C -1.010 175.779 176.600 0.314 0.000 0.974 188 E CA -0.649 55.923 56.400 0.286 0.000 0.815 188 E CB 2.001 31.924 29.700 0.372 0.000 1.119 188 E HN 0.104 nan 8.360 nan 0.000 0.393 189 V N 3.075 123.216 119.914 0.379 0.000 2.656 189 V HA 0.595 4.721 4.120 0.010 0.000 0.307 189 V C -1.149 175.167 176.094 0.370 0.000 1.051 189 V CA -0.741 61.617 62.300 0.096 0.000 0.893 189 V CB 0.871 32.467 31.823 -0.378 0.000 0.999 189 V HN 0.800 nan 8.190 nan 0.000 0.426 190 W N 3.873 125.216 121.300 0.072 0.000 3.025 190 W HA 0.839 5.504 4.660 0.008 0.000 0.343 190 W C -2.402 174.111 176.519 -0.011 0.000 1.246 190 W CA -1.153 56.251 57.345 0.099 0.000 1.178 190 W CB 0.983 30.481 29.460 0.064 0.000 1.463 190 W HN 0.418 nan 8.180 nan 0.000 0.578 191 L N 2.482 123.804 121.223 0.165 0.000 2.334 191 L HA 0.968 5.314 4.340 0.010 0.000 0.272 191 L C 0.108 177.116 176.870 0.231 0.000 1.020 191 L CA -1.205 53.629 54.840 -0.011 0.000 0.812 191 L CB 1.447 43.340 42.059 -0.276 0.000 1.264 191 L HN 0.790 nan 8.230 nan 0.000 0.439 192 A N 1.283 124.197 122.820 0.156 0.000 2.566 192 A HA 0.853 5.179 4.320 0.010 0.000 0.292 192 A C -0.934 176.701 177.584 0.086 0.000 1.112 192 A CA -0.566 51.573 52.037 0.171 0.000 0.707 192 A CB 2.022 21.177 19.000 0.259 0.000 1.302 192 A HN 0.494 nan 8.150 nan 0.000 0.409 193 V N -0.378 119.582 119.914 0.076 0.000 2.994 193 V HA 0.777 4.903 4.120 0.010 0.000 0.318 193 V C 0.066 176.208 176.094 0.080 0.000 1.085 193 V CA -0.447 61.899 62.300 0.077 0.000 0.998 193 V CB 1.490 33.377 31.823 0.107 0.000 1.063 193 V HN 1.192 nan 8.190 nan 0.000 0.447 194 N N 0.388 119.134 118.700 0.077 0.000 2.996 194 N HA 0.265 5.011 4.740 0.010 0.000 0.312 194 N C 0.584 176.128 175.510 0.057 0.000 1.362 194 N CA 0.180 53.251 53.050 0.036 0.000 0.714 194 N CB -0.418 38.060 38.487 -0.015 0.000 1.171 194 N HN 0.590 nan 8.380 nan 0.000 0.478 195 D N -1.447 118.938 120.400 -0.024 0.000 2.312 195 D HA -0.050 4.596 4.640 0.010 0.000 0.211 195 D C -0.268 176.184 176.300 0.254 0.000 0.964 195 D CA 0.838 54.862 54.000 0.040 0.000 0.877 195 D CB -0.001 40.730 40.800 -0.115 0.000 0.924 195 D HN 0.439 nan 8.370 nan 0.000 0.515 196 Y N 0.824 121.185 120.300 0.101 0.000 2.504 196 Y HA 0.130 4.685 4.550 0.010 0.000 0.339 196 Y C 0.379 176.291 175.900 0.021 0.000 0.974 196 Y CA -1.056 57.042 58.100 -0.004 0.000 1.232 196 Y CB 0.349 38.776 38.460 -0.054 0.000 1.108 196 Y HN -0.042 nan 8.280 nan 0.000 0.509 197 Y N -0.619 119.746 120.300 0.109 0.000 2.588 197 Y HA 0.263 4.818 4.550 0.009 0.000 0.247 197 Y C -0.008 175.899 175.900 0.010 0.000 1.157 197 Y CA -0.980 57.142 58.100 0.036 0.000 1.215 197 Y CB 0.187 38.659 38.460 0.019 0.000 1.245 197 Y HN 0.344 nan 8.280 nan 0.000 0.534 198 D N 2.474 122.699 120.400 -0.293 0.000 2.383 198 D HA 0.118 4.764 4.640 0.010 0.000 0.252 198 D C 0.053 176.345 176.300 -0.013 0.000 1.166 198 D CA 0.379 54.261 54.000 -0.196 0.000 0.879 198 D CB 0.791 41.468 40.800 -0.205 0.000 1.164 198 D HN 0.492 nan 8.370 nan 0.000 0.462 199 M N 3.704 123.318 119.600 0.023 0.000 2.911 199 M HA 0.119 4.605 4.480 0.010 0.000 0.381 199 M C -0.614 175.719 176.300 0.056 0.000 1.287 199 M CA -0.369 54.966 55.300 0.060 0.000 0.858 199 M CB 1.434 34.048 32.600 0.023 0.000 1.385 199 M HN 0.020 nan 8.290 nan 0.000 0.504 200 V N 1.367 121.304 119.914 0.038 0.000 2.299 200 V HA 0.383 4.509 4.120 0.010 0.000 0.255 200 V C 0.890 177.028 176.094 0.074 0.000 1.100 200 V CA -0.559 61.757 62.300 0.026 0.000 0.938 200 V CB 0.074 31.860 31.823 -0.061 0.000 1.139 200 V HN 0.541 nan 8.190 nan 0.000 0.490 201 G N 4.259 113.120 108.800 0.101 0.000 2.503 201 G HA2 0.547 4.513 3.960 0.010 0.000 0.257 201 G HA3 0.547 4.513 3.960 0.010 0.000 0.257 201 G C 0.080 175.035 174.900 0.091 0.000 1.214 201 G CA -0.668 44.484 45.100 0.085 0.000 0.839 201 G HN 0.819 nan 8.290 nan 0.000 0.559 202 I N -1.149 119.453 120.570 0.054 0.000 3.327 202 I HA 0.289 4.465 4.170 0.010 0.000 0.280 202 I C -0.069 176.069 176.117 0.034 0.000 1.207 202 I CA -0.929 60.396 61.300 0.043 0.000 1.280 202 I CB 0.376 38.387 38.000 0.019 0.000 1.417 202 I HN 0.300 nan 8.210 nan 0.000 0.639 203 Q N 2.439 122.247 119.800 0.014 0.000 2.247 203 Q HA 0.342 4.688 4.340 0.010 0.000 0.288 203 Q C 0.855 176.862 176.000 0.012 0.000 1.079 203 Q CA 1.108 56.913 55.803 0.004 0.000 0.932 203 Q CB 0.154 28.885 28.738 -0.011 0.000 1.133 203 Q HN 1.056 nan 8.270 nan 0.000 0.377 204 G N 1.517 110.328 108.800 0.019 0.000 2.157 204 G HA2 -0.262 3.703 3.960 0.010 0.000 0.239 204 G HA3 -0.262 3.703 3.960 0.010 0.000 0.239 204 G C 0.135 175.053 174.900 0.030 0.000 0.982 204 G CA 0.055 45.167 45.100 0.021 0.000 0.650 204 G HN 0.619 nan 8.290 nan 0.000 0.527 205 S N 0.703 116.428 115.700 0.041 0.000 2.640 205 S HA 0.596 5.072 4.470 0.010 0.000 0.320 205 S C -0.621 174.027 174.600 0.080 0.000 1.097 205 S CA -0.667 57.565 58.200 0.053 0.000 1.092 205 S CB 0.971 64.196 63.200 0.042 0.000 0.988 205 S HN 0.301 nan 8.310 nan 0.000 0.470 206 D N 1.786 122.244 120.400 0.097 0.000 2.506 206 D HA 0.540 5.186 4.640 0.010 0.000 0.254 206 D C -0.708 175.697 176.300 0.176 0.000 1.089 206 D CA -0.482 53.593 54.000 0.125 0.000 1.050 206 D CB 1.975 42.844 40.800 0.116 0.000 1.221 206 D HN 0.409 nan 8.370 nan 0.000 0.589 207 S N 0.089 115.918 115.700 0.216 0.000 2.532 207 S HA 0.539 5.014 4.470 0.010 0.000 0.299 207 S C -0.885 173.986 174.600 0.453 0.000 1.105 207 S CA -0.661 57.732 58.200 0.322 0.000 1.018 207 S CB 2.071 65.430 63.200 0.266 0.000 1.021 207 S HN 0.268 nan 8.310 nan 0.000 0.483 208 V N 4.130 124.339 119.914 0.492 0.000 3.007 208 V HA 0.830 4.956 4.120 0.010 0.000 0.311 208 V C -2.098 174.186 176.094 0.316 0.000 1.120 208 V CA -0.743 61.791 62.300 0.391 0.000 0.980 208 V CB 2.046 34.024 31.823 0.258 0.000 1.033 208 V HN 0.795 nan 8.190 nan 0.000 0.429 209 F N 4.196 124.010 119.950 -0.227 0.000 2.557 209 F HA 0.817 5.348 4.527 0.007 0.000 0.316 209 F C -0.387 175.303 175.800 -0.183 0.000 1.141 209 F CA -0.600 57.195 58.000 -0.341 0.000 0.922 209 F CB 2.044 40.430 39.000 -1.023 0.000 1.194 209 F HN 0.460 nan 8.300 nan 0.000 0.443 210 S N 2.656 118.123 115.700 -0.388 0.000 2.568 210 S HA 0.969 5.445 4.470 0.010 0.000 0.293 210 S C -0.443 173.375 174.600 -1.303 0.000 1.089 210 S CA -0.637 57.075 58.200 -0.814 0.000 0.945 210 S CB 1.949 64.956 63.200 -0.322 0.000 1.077 210 S HN 1.055 nan 8.310 nan 0.000 0.485 211 G N 1.159 108.846 108.800 -1.855 0.000 2.733 211 G HA2 0.751 4.717 3.960 0.010 0.000 0.297 211 G HA3 0.751 4.717 3.960 0.010 0.000 0.297 211 G C -1.628 172.771 174.900 -0.836 0.000 1.422 211 G CA -0.762 43.435 45.100 -1.504 0.000 0.942 211 G HN 0.612 nan 8.290 nan 0.000 0.510 212 F N -0.142 119.479 119.950 -0.548 0.000 2.665 212 F HA 0.683 5.215 4.527 0.008 0.000 0.308 212 F C -1.128 174.431 175.800 -0.401 0.000 1.112 212 F CA -1.629 56.191 58.000 -0.300 0.000 0.972 212 F CB 1.620 40.471 39.000 -0.250 0.000 1.295 212 F HN 0.506 nan 8.300 nan 0.000 0.440 213 L N 3.364 124.404 121.223 -0.306 0.000 2.360 213 L HA 0.434 4.780 4.340 0.010 0.000 0.276 213 L C -0.514 176.134 176.870 -0.369 0.000 1.121 213 L CA 0.195 54.577 54.840 -0.763 0.000 0.845 213 L CB 0.812 42.481 42.059 -0.651 0.000 1.143 213 L HN 0.924 nan 8.230 nan 0.000 0.452 214 L N 4.420 125.351 121.223 -0.487 0.000 2.349 214 L HA 0.278 4.623 4.340 0.010 0.000 0.200 214 L C -0.344 176.096 176.870 -0.717 0.000 1.064 214 L CA 0.212 54.667 54.840 -0.641 0.000 0.821 214 L CB 0.011 41.502 42.059 -0.946 0.000 1.027 214 L HN 0.436 nan 8.230 nan 0.000 0.476 215 F N 0.423 120.319 119.950 -0.089 0.000 2.513 215 F HA 0.440 4.973 4.527 0.011 0.000 0.358 215 F C -2.485 173.294 175.800 -0.034 0.000 1.118 215 F CA -3.281 54.693 58.000 -0.043 0.000 1.037 215 F CB 0.187 39.176 39.000 -0.019 0.000 1.276 215 F HN -0.291 nan 8.300 nan 0.000 0.446 216 P HA 0.200 nan 4.420 nan 0.000 0.271 216 P C -0.787 176.596 177.300 0.139 0.000 1.216 216 P CA 0.018 63.188 63.100 0.117 0.000 0.776 216 P CB 0.901 32.674 31.700 0.121 0.000 0.881 217 D N 0.000 120.483 120.400 0.138 0.000 6.856 217 D HA 0.000 4.646 4.640 0.010 0.000 0.175 217 D CA 0.000 54.071 54.000 0.119 0.000 0.868 217 D CB 0.000 40.868 40.800 0.113 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683